Information card for entry 4031736

Structure parameters

• Formula: C24 H26 Br2 Si2
• Calculated formula: C24 H26 Br2 Si2
• SMILES: Brc1ccc(C(=C(C#C[Si](C)(C)C)\c2ccc(Br)cc2)\C#C[Si](C)(C)C)cc1
• Title of publication: Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.
• Authors of publication: Gluyas, Josef B. G.; Manici, Valentina; Gückel, Simon; Vincent, Kevin B.; Yufit, Dmitry S.; Howard, Judith A. K.; Skelton, Brian W.; Beeby, Andrew; Kaupp, Martin; Low, Paul J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11501 - 11512
• a: 7.578 ± 0.0005 Å
• b: 9.1129 ± 0.0006 Å
• c: 9.9879 ± 0.0007 Å
• α: 114.28 ± 0.002°
• β: 94.306 ± 0.002°
• γ: 95.903 ± 0.002°
• Cell volume: 620.13 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No